A computational study on the electro-optical characteristics of C2n(BN)12-n (n = 1–11) hetero-nanoclusters: Toward the remarkable features by the encapsulation via alkali metals

Abstract

In this work, different isoelectronic models of C2n(BN)12-n, n=1–11 hetero-nanoclusters, are systematically investigated through DFT calculations to explore their electro-optical features. These structures are generated by replacing BN bonds of B12N12 nanocluster by CC segments. All of the 53 possible structures are optimized and the most stable ones are determined. The encapsulation of alkali metals (Li, Na and K) inside the stable hetero-nanoclusters is studied. It is found that the encapsulation of potassium atom inside them could be an effective approach to improve their electro-optical properties including HOMO-LUMO gap and first static hyperpolarizability. Thus, introducing the diffuse excess electron together with π-electron are proposed to be efficient approaches to improve their electro-optical properties. The results might open new perspectives for further development of designing novel promising electro-optical hybrid carbon-boron-nitride based nanomaterials.